(3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H17N3O3 — CID 86776869

IUPAC(3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H17N3O3/c21-18(24)17-10-12-5-1-2-7-14(12)11-23(17)20(26)16-9-13-6-3-4-8-15(13)19(25)22-16/h1-9,17H,10-11H2,(H2,21,24)(H,22,25)/t17-/m0/s1
InChIKeyRLYJDVWAEOTEIK-KRWDZBQOSA-N
MW347.37 g/mol
LogP1.58
Rot. Bonds2

About (3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 86776869) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is (3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID86776869
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name(3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H17N3O3/c21-18(24)17-10-12-5-1-2-7-14(12)11-23(17)20(26)16-9-13-6-3-4-8-15(13)19(25)22-16/h1-9,17H,10-11H2,(H2,21,24)(H,22,25)/t17-/m0/s1
InChIKeyRLYJDVWAEOTEIK-KRWDZBQOSA-N
XLogP1.58
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Praziquantel
CID 4891
Arpraziquantel
CID 445900
N-(1-(Phenylmethyl)-4-piperidinyl)benzamide
CID 40598
Isoquinolinecarboxamide
CID 71457439
(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5494385
N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 2211217
N-(1-benzylpiperidin-4-yl)-2-methylbenzamide
CID 702493
8-Fluoro-2-(3-Piperidin-1-Ylpropanoyl)-1,3,4,5-Tetrahydrobenzo[c][1,6]naphthyridin-6(2h)-One
CID 9924905
3-(Aminomethyl)-2-isobutyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-6-carboxamide
CID 9928326
N-benzoyl-phenylalanyl-glycine-nitrile
CID 11702265
N-(2-Oxo-2-((1,2,3,4-tetrahydronaphthalen-1-yl)amino)ethyl)-[1,1'-biphenyl]-4-carboxamide
CID 46673962
N-(2-aminophenyl)-4-[(3,4-dihydro-4-methylene-1-oxo-2(1H)-isoquinolinyl)methyl]-benzamide
CID 56965342

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 86776869) is (3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of (3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is RLYJDVWAEOTEIK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17N3O3/c21-18(24)17-10-12-5-1-2-7-14(12)11-23(17)20(26)16-9-13-6-3-4-8-15(13)19(25)22-16/h1-9,17H,10-11H2,(H2,21,24)(H,22,25)/t17-/m0/s1.
What are the key properties of (3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 347.37 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 86776869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).